NAV

R-306465

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
R-306465
DrugBank Accession Number
DB12382
Background

R306465 has been used in trials studying the treatment of Neoplasms.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 413.45
Monoisotopic: 413.115775286
Chemical Formula
C19H19N5O4S
Synonyms
Not Available
External IDs
  • JNJ-16241199
  • R306465
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when R-306465 is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when R-306465 is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when R-306465 is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when R-306465 is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when R-306465 is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalene sulfonic acids and derivatives
Direct Parent
2-naphthalene sulfonic acids and derivatives
Alternative Parents
2-naphthalene sulfonamides / N-arylpiperazines / Pyrimidinecarboxamides / Dialkylarylamines / Aminopyrimidines and derivatives / Organosulfonamides / Sulfonyls / Heteroaromatic compounds / Hydroxamic acids / Azacyclic compounds
show 3 more
Substituents
1,4-diazinane / 2-naphthalene sulfonamide / 2-naphthalene sulfonic acid or derivatives / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Carboxylic acid derivative / Dialkylarylamine / Heteroaromatic compound
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5WD7KK1IIQ
CAS number
604769-01-9
InChI Key
MUTBJZVSRNUIHA-UHFFFAOYSA-N
InChI
InChI=1S/C19H19N5O4S/c25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,26H,7-10H2,(H,22,25)
IUPAC Name
N-hydroxy-2-[4-(naphthalene-2-sulfonyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILES
ONC(=O)C1=CN=C(N=C1)N1CCN(CC1)S(=O)(=O)C1=CC2=CC=CC=C2C=C1

References

General References
Not Available
PubChem Compound
10309899
PubChem Substance
347828630
ChemSpider
8485365
BindingDB
50304782
ChEMBL
CHEMBL609583
ZINC
ZINC000003818418

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentNeoplasm1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.174 mg/mLALOGPS
logP0.82ALOGPS
logP1.36Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.23Chemaxon
pKa (Strongest Basic)1.49Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area115.73 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity108.46 m3·mol-1Chemaxon
Polarizability41.38 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0001900000-ef5db04063df0bf28a00
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0006900000-212b4fe67474ff7de447
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-b4a787a04a59756b1515
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fc3-1009100000-7708131c081256769a9f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01u0-0928100000-bfb69bcdd64030960409
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w2c-1926000000-2a410d33fb85969b5a18
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.8503791
predicted
DarkChem Lite v0.1.0
[M-H]-188.86388
predicted
DeepCCS 1.0 (2019)
[M+H]+220.7412791
predicted
DarkChem Lite v0.1.0
[M+H]+191.22188
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.1849791
predicted
DarkChem Lite v0.1.0
[M+Na]+197.85149
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:09 / Updated at June 12, 2020 16:53